MAX_H_RANK |
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| MAX_H_RANK {integer}
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| Maximum rank (and consequently size) of the approximate hessian matrix used by the LBFGS optimizer
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| This optional keyword expects an integer. Default value: 5
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MAX_F_PER_ITER |
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| MAX_F_PER_ITER {integer}
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| Maximum number of force evaluations per iteration(used for the line search)
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| This optional keyword expects an integer. Default value: 3
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WANTED_PROJ_GRADIENT |
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| WANTED_PROJ_GRADIENT {real}
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| Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.
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| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 9.9999999999999998E-17
internal_cp2k |
WANTED_REL_F_ERROR |
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| WANTED_REL_F_ERROR {real}
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| Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)
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| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 9.9999999999999998E-17
internal_cp2k |